################################################################### # If you used Vina-GPU in your work, please cite: # # # # Tang, S.; Chen, R.; Lin, M.; Lin, Q.; Zhu, Y.; Ding, J.; Hu, H.;# # Ling, M.; Wu, J. Accelerating AutoDock Vina with GPUs. # # Molecules 2022, 27, 3041. # # https://doi.org/10.3390/molecules27093041 # # # # And also the origin AutoDock Vina paper: # # O. Trott, A. J. Olson, # # AutoDock Vina: improving the speed and accuracy of docking # # with a new scoring function, efficient optimization and # # multithreading, Journal of Computational Chemistry 31 (2010) # # 455-461 # # # # DOI 10.1002/jcc.21334 # # # ################################################################### WARNING: The search space volume > 27000 Angstrom^3 (See FAQ) Reading input ... done. Setting up the scoring function ... done. Analyzing the binding site ... done. Using random seed: -669561152 Refining results ... done. mode | affinity | dist from best mode | (kcal/mol) | rmsd l.b.| rmsd u.b. -----+------------+----------+---------- 1 -7.5 0.000 0.000 2 -7.1 8.737 14.135 3 -7.1 9.251 13.712 4 -7.0 6.882 16.465 5 -7.0 15.823 22.934 6 -7.0 17.041 23.264 7 -6.9 8.690 14.177 8 -6.9 3.091 11.426 9 -6.9 16.823 23.059 10 -6.8 3.214 6.135 11 -6.8 4.845 8.360 12 -6.8 16.030 22.048 13 -6.7 16.341 23.407 14 -6.6 15.988 20.550 15 -6.6 15.584 22.821 16 -6.6 2.853 5.086 17 -6.6 2.519 4.732 18 -6.6 15.457 21.275 19 -6.5 16.848 22.352 20 -6.5 2.374 4.099 Writing output ... done.